data_NSI
# 
_chem_comp.id                                    NSI 
_chem_comp.name                                  3-(4-METHOXYPHENYL)-N-(PHENYLSULFONYL)-1-[3-(TRIFLUOROMETHYL)BENZYL]-1H-INDOLE-2-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H23 F3 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-28 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        564.575 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NSI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2HFP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
NSI O52  O52  O 0 1 N N N 18.630 -12.193 2.243  1.299  -3.609 0.708  O52  NSI 1  
NSI S48  S48  S 0 1 N N N 19.885 -12.841 2.310  2.206  -2.759 1.396  S48  NSI 2  
NSI O50  O50  O 0 1 N N N 19.686 -14.103 2.931  2.821  -3.051 2.643  O50  NSI 3  
NSI C51  C51  C 0 1 Y N N 20.380 -12.983 0.768  3.527  -2.456 0.270  C51  NSI 4  
NSI C55  C55  C 0 1 Y N N 20.017 -12.019 -0.192 4.766  -2.072 0.746  C55  NSI 5  
NSI C56  C56  C 0 1 Y N N 20.452 -12.156 -1.511 5.803  -1.834 -0.137 C56  NSI 6  
NSI C53  C53  C 0 1 Y N N 21.259 -13.239 -1.910 5.599  -1.980 -1.496 C53  NSI 7  
NSI C57  C57  C 0 1 Y N N 21.634 -14.185 -0.955 4.360  -2.365 -1.973 C57  NSI 8  
NSI C54  C54  C 0 1 Y N N 21.188 -14.043 0.365  3.325  -2.607 -1.089 C54  NSI 9  
NSI N17  N17  N 0 1 N N N 21.021 -12.012 2.934  1.403  -1.328 1.615  N17  NSI 10 
NSI C15  C15  C 0 1 N N N 21.254 -11.907 4.226  0.751  -0.756 0.583  C15  NSI 11 
NSI O16  O16  O 0 1 N N N 20.315 -11.837 5.030  0.820  -1.249 -0.528 O16  NSI 12 
NSI C13  C13  C 0 1 Y N N 22.562 -11.306 4.619  -0.041 0.459  0.798  C13  NSI 13 
NSI N10  N10  N 0 1 Y N N 22.743 -10.394 5.612  -1.330 0.499  1.290  N10  NSI 14 
NSI C12  C12  C 0 1 N N N 21.653 -9.738  6.345  -2.119 -0.675 1.673  C12  NSI 15 
NSI C34  C34  C 0 1 Y N N 21.435 -8.334  5.821  -2.919 -1.152 0.488  C34  NSI 16 
NSI C37  C37  C 0 1 Y N N 22.153 -7.806  4.766  -2.409 -2.135 -0.339 C37  NSI 17 
NSI C38  C38  C 0 1 Y N N 21.918 -6.488  4.352  -3.142 -2.573 -1.426 C38  NSI 18 
NSI C36  C36  C 0 1 Y N N 20.483 -7.545  6.493  -4.164 -0.610 0.231  C36  NSI 19 
NSI C39  C39  C 0 1 Y N N 20.224 -6.251  6.064  -4.895 -1.044 -0.859 C39  NSI 20 
NSI C43  C43  C 0 1 N N N 19.201 -5.421  6.796  -6.250 -0.449 -1.143 C43  NSI 21 
NSI F47  F47  F 0 1 N N N 18.164 -6.057  7.229  -6.792 -1.047 -2.286 F47  NSI 22 
NSI F46  F46  F 0 1 N N N 19.716 -4.914  7.850  -7.097 -0.675 -0.052 F46  NSI 23 
NSI F45  F45  F 0 1 N N N 18.820 -4.430  6.092  -6.120 0.928  -1.354 F45  NSI 24 
NSI C35  C35  C 0 1 Y N N 20.926 -5.728  4.995  -4.385 -2.027 -1.686 C35  NSI 25 
NSI C6   C6   C 0 1 Y N N 24.048 -10.171 5.760  -1.768 1.800  1.363  C6   NSI 26 
NSI C2   C2   C 0 1 Y N N 24.762 -9.355  6.654  -2.969 2.373  1.776  C2   NSI 27 
NSI C5   C5   C 0 1 Y N N 26.151 -9.332  6.630  -3.125 3.741  1.736  C5   NSI 28 
NSI C4   C4   C 0 1 Y N N 26.820 -10.156 5.732  -2.096 4.558  1.287  C4   NSI 29 
NSI C1   C1   C 0 1 Y N N 26.119 -10.999 4.842  -0.910 4.019  0.877  C1   NSI 30 
NSI C7   C7   C 0 1 Y N N 23.791 -11.729 4.101  0.386  1.751  0.549  C7   NSI 31 
NSI C3   C3   C 0 1 Y N N 24.721 -10.978 4.837  -0.730 2.634  0.909  C3   NSI 32 
NSI C14  C14  C 0 1 Y N N 24.036 -12.715 3.099  1.705  2.160  0.019  C14  NSI 33 
NSI C20  C20  C 0 1 Y N N 24.670 -12.309 1.943  2.572  2.917  0.809  C20  NSI 34 
NSI C21  C21  C 0 1 Y N N 25.056 -13.218 0.946  3.800  3.297  0.312  C21  NSI 35 
NSI C19  C19  C 0 1 Y N N 23.783 -14.103 3.247  2.085  1.791  -1.272 C19  NSI 36 
NSI C22  C22  C 0 1 Y N N 24.161 -15.032 2.241  3.313  2.179  -1.764 C22  NSI 37 
NSI C18  C18  C 0 1 Y N N 24.818 -14.568 1.078  4.175  2.927  -0.973 C18  NSI 38 
NSI O27  O27  O 0 1 N N N 25.239 -15.393 0.048  5.386  3.303  -1.460 O27  NSI 39 
NSI C28  C28  C 0 1 N N N 25.083 -16.795 0.237  5.479  2.780  -2.786 C28  NSI 40 
NSI H55  H55  H 0 1 N N N 19.404 -11.176 0.091  4.925  -1.958 1.809  H55  NSI 41 
NSI H56  H56  H 0 1 N N N 20.163 -11.415 -2.242 6.771  -1.534 0.235  H56  NSI 42 
NSI H53  H53  H 0 1 N N N 21.582 -13.336 -2.936 6.409  -1.793 -2.187 H53  NSI 43 
NSI H57  H57  H 0 1 N N N 22.262 -15.019 -1.231 4.201  -2.478 -3.035 H57  NSI 44 
NSI H54  H54  H 0 1 N N N 21.481 -14.782 1.096  2.356  -2.907 -1.461 H54  NSI 45 
NSI HN17 HN17 H 0 0 N N N 21.627 -11.516 2.312  1.402  -0.900 2.486  HN17 NSI 46 
NSI H121 1H12 H 0 0 N N N 21.920 -9.684  7.411  -1.451 -1.470 2.004  H121 NSI 47 
NSI H122 2H12 H 0 0 N N N 20.729 -10.320 6.214  -2.796 -0.408 2.485  H122 NSI 48 
NSI H37  H37  H 0 1 N N N 22.894 -8.408  4.261  -1.437 -2.562 -0.136 H37  NSI 49 
NSI H38  H38  H 0 1 N N N 22.495 -6.060  3.545  -2.743 -3.340 -2.073 H38  NSI 50 
NSI H36  H36  H 0 1 N N N 19.953 -7.947  7.344  -4.562 0.158  0.877  H36  NSI 51 
NSI H35  H35  H 0 1 N N N 20.711 -4.727  4.651  -4.958 -2.368 -2.536 H35  NSI 52 
NSI H2   H2   H 0 1 N N N 24.228 -8.742  7.364  -3.775 1.747  2.127  H2   NSI 53 
NSI H5   H5   H 0 1 N N N 26.701 -8.685  7.297  -4.057 4.182  2.058  H5   NSI 54 
NSI H4   H4   H 0 1 N N N 27.900 -10.151 5.715  -2.235 5.629  1.262  H4   NSI 55 
NSI H1   H1   H 0 1 N N N 26.657 -11.653 4.172  -0.115 4.661  0.529  H1   NSI 56 
NSI H20  H20  H 0 1 N N N 24.876 -11.258 1.801  2.281  3.205  1.809  H20  NSI 57 
NSI H21  H21  H 0 1 N N N 25.549 -12.852 0.058  4.471  3.883  0.922  H21  NSI 58 
NSI H19  H19  H 0 1 N N N 23.294 -14.460 4.141  1.417  1.206  -1.886 H19  NSI 59 
NSI H22  H22  H 0 1 N N N 23.948 -16.084 2.363  3.608  1.893  -2.763 H22  NSI 60 
NSI H281 1H28 H 0 0 N N N 24.150 -16.989 0.786  6.440  3.057  -3.220 H281 NSI 61 
NSI H282 2H28 H 0 0 N N N 25.936 -17.184 0.813  5.395  1.693  -2.755 H282 NSI 62 
NSI H283 3H28 H 0 0 N N N 25.043 -17.295 -0.742 4.673  3.189  -3.396 H283 NSI 63 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
NSI O52 S48  DOUB N N 1  
NSI S48 O50  DOUB N N 2  
NSI S48 C51  SING N N 3  
NSI S48 N17  SING N N 4  
NSI C51 C55  DOUB Y N 5  
NSI C51 C54  SING Y N 6  
NSI C55 C56  SING Y N 7  
NSI C55 H55  SING N N 8  
NSI C56 C53  DOUB Y N 9  
NSI C56 H56  SING N N 10 
NSI C53 C57  SING Y N 11 
NSI C53 H53  SING N N 12 
NSI C57 C54  DOUB Y N 13 
NSI C57 H57  SING N N 14 
NSI C54 H54  SING N N 15 
NSI N17 C15  SING N N 16 
NSI N17 HN17 SING N N 17 
NSI C15 O16  DOUB N N 18 
NSI C15 C13  SING N N 19 
NSI C13 N10  SING Y N 20 
NSI C13 C7   DOUB Y N 21 
NSI N10 C12  SING N N 22 
NSI N10 C6   SING Y N 23 
NSI C12 C34  SING N N 24 
NSI C12 H121 SING N N 25 
NSI C12 H122 SING N N 26 
NSI C34 C37  SING Y N 27 
NSI C34 C36  DOUB Y N 28 
NSI C37 C38  DOUB Y N 29 
NSI C37 H37  SING N N 30 
NSI C38 C35  SING Y N 31 
NSI C38 H38  SING N N 32 
NSI C36 C39  SING Y N 33 
NSI C36 H36  SING N N 34 
NSI C39 C43  SING N N 35 
NSI C39 C35  DOUB Y N 36 
NSI C43 F47  SING N N 37 
NSI C43 F46  SING N N 38 
NSI C43 F45  SING N N 39 
NSI C35 H35  SING N N 40 
NSI C6  C2   DOUB Y N 41 
NSI C6  C3   SING Y N 42 
NSI C2  C5   SING Y N 43 
NSI C2  H2   SING N N 44 
NSI C5  C4   DOUB Y N 45 
NSI C5  H5   SING N N 46 
NSI C4  C1   SING Y N 47 
NSI C4  H4   SING N N 48 
NSI C1  C3   DOUB Y N 49 
NSI C1  H1   SING N N 50 
NSI C7  C3   SING Y N 51 
NSI C7  C14  SING N N 52 
NSI C14 C20  DOUB Y N 53 
NSI C14 C19  SING Y N 54 
NSI C20 C21  SING Y N 55 
NSI C20 H20  SING N N 56 
NSI C21 C18  DOUB Y N 57 
NSI C21 H21  SING N N 58 
NSI C19 C22  DOUB Y N 59 
NSI C19 H19  SING N N 60 
NSI C22 C18  SING Y N 61 
NSI C22 H22  SING N N 62 
NSI C18 O27  SING N N 63 
NSI O27 C28  SING N N 64 
NSI C28 H281 SING N N 65 
NSI C28 H282 SING N N 66 
NSI C28 H283 SING N N 67 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
NSI SMILES           ACDLabs              10.04 O=S(=O)(c1ccccc1)NC(=O)c3c(c2ccccc2n3Cc4cccc(c4)C(F)(F)F)c5ccc(OC)cc5                                                                                                                 
NSI InChI            InChI                1.02b InChI=1/C30H23F3N2O4S/c1-39-23-16-14-21(15-17-23)27-25-12-5-6-13-26(25)35(19-20-8-7-9-22(18-20)30(31,32)33)28(27)29(36)34-40(37,38)24-10-3-2-4-11-24/h2-18H,19H2,1H3,(H,34,36)/f/h34H 
NSI InChIKey         InChI                1.02b BCPFCXDCWUXOGT-ZYMSVLFVCR                                                                                                                                                             
NSI SMILES_CANONICAL CACTVS               3.341 COc1ccc(cc1)c2c3ccccc3n(Cc4cccc(c4)C(F)(F)F)c2C(=O)N[S](=O)(=O)c5ccccc5                                                                                                               
NSI SMILES           CACTVS               3.341 COc1ccc(cc1)c2c3ccccc3n(Cc4cccc(c4)C(F)(F)F)c2C(=O)N[S](=O)(=O)c5ccccc5                                                                                                               
NSI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)c2c3ccccc3n(c2C(=O)NS(=O)(=O)c4ccccc4)Cc5cccc(c5)C(F)(F)F                                                                                                                 
NSI SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)c2c3ccccc3n(c2C(=O)NS(=O)(=O)c4ccccc4)Cc5cccc(c5)C(F)(F)F                                                                                                                 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
NSI "SYSTEMATIC NAME" ACDLabs              10.04 3-(4-methoxyphenyl)-N-(phenylsulfonyl)-1-[3-(trifluoromethyl)benzyl]-1H-indole-2-carboxamide     
NSI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(4-methoxyphenyl)-N-(phenylsulfonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide 
# 
